N-[1-(1-benzothiophen-2-yl)ethyl]-4-bromo-3-methoxyaniline

C17H16BrNOS — CID 114910028

IUPACN-[1-(1-benzothiophen-2-yl)ethyl]-4-bromo-3-methoxyaniline
SMILESCOc1cc(NC(C)c2cc3ccccc3s2)ccc1Br
InChIInChI=1S/C17H16BrNOS/c1-11(17-9-12-5-3-4-6-16(12)21-17)19-13-7-8-14(18)15(10-13)20-2/h3-11,19H,1-2H3
InChIKeyXECMBKOZVRMYFY-UHFFFAOYSA-N
MW362.29 g/mol
LogP5.85
Rot. Bonds4

About N-[1-(1-benzothiophen-2-yl)ethyl]-4-bromo-3-methoxyaniline

N-[1-(1-benzothiophen-2-yl)ethyl]-4-bromo-3-methoxyaniline (PubChem CID 114910028) has the molecular formula C17H16BrNOS and a molecular weight of 362.29 g/mol. Its IUPAC name is N-[1-(1-benzothiophen-2-yl)ethyl]-4-bromo-3-methoxyaniline.

Molecular Properties

Compound NameN-[1-(1-benzothiophen-2-yl)ethyl]-4-bromo-3-methoxyaniline
PubChem CID114910028
Molecular FormulaC17H16BrNOS
Molecular Weight362.29 g/mol
Exact Mass361.01
IUPAC NameN-[1-(1-benzothiophen-2-yl)ethyl]-4-bromo-3-methoxyaniline
SMILESCOc1cc(NC(C)c2cc3ccccc3s2)ccc1Br
InChIInChI=1S/C17H16BrNOS/c1-11(17-9-12-5-3-4-6-16(12)21-17)19-13-7-8-14(18)15(10-13)20-2/h3-11,19H,1-2H3
InChIKeyXECMBKOZVRMYFY-UHFFFAOYSA-N
XLogP5.85
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.29
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(1-benzothiophen-2-yl)ethyl]-4-methoxyaniline
CID 114909636
N-[1-(1-benzothiophen-2-yl)ethyl]-5-bromo-2-methoxyaniline
CID 114909841
N-[1-(1-benzothiophen-2-yl)ethyl]-2,5-dibromoaniline
CID 114909766
N-[1-(1-benzothiophen-2-yl)ethyl]-3-iodo-4-methylaniline
CID 114909749
N-[1-(1-benzothiophen-2-yl)ethyl]-3-chloro-4-methylaniline
CID 114909572
N-[1-(1-benzothiophen-2-yl)ethyl]-2,3-dihydro-1H-inden-5-amine
CID 114909599
N-[1-(1-benzothiophen-2-yl)ethyl]-2-bromo-5-fluoroaniline
CID 107633231
4-bromo-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-methoxyaniline
CID 82857898
1-(1-benzothiophen-2-yl)-N-methoxyethanamine
CID 114910021
4-bromo-N-[1-(furan-2-yl)ethyl]-3-methoxyaniline
CID 82857963
4-[1-(1-benzothiophen-2-yl)ethylamino]-2,6-dichlorophenol
CID 107678990
4-[1-(1-benzothiophen-2-yl)ethylamino]-2-chlorobenzonitrile
CID 114909699

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-benzothiophen-2-yl)ethyl]-4-bromo-3-methoxyaniline?
The IUPAC name of N-[1-(1-benzothiophen-2-yl)ethyl]-4-bromo-3-methoxyaniline (CID 114910028) is N-[1-(1-benzothiophen-2-yl)ethyl]-4-bromo-3-methoxyaniline.
What is the SMILES notation for N-[1-(1-benzothiophen-2-yl)ethyl]-4-bromo-3-methoxyaniline?
The canonical SMILES for N-[1-(1-benzothiophen-2-yl)ethyl]-4-bromo-3-methoxyaniline is COc1cc(NC(C)c2cc3ccccc3s2)ccc1Br.
What is the InChIKey of N-[1-(1-benzothiophen-2-yl)ethyl]-4-bromo-3-methoxyaniline?
The InChIKey is XECMBKOZVRMYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNOS/c1-11(17-9-12-5-3-4-6-16(12)21-17)19-13-7-8-14(18)15(10-13)20-2/h3-11,19H,1-2H3.
What are the key properties of N-[1-(1-benzothiophen-2-yl)ethyl]-4-bromo-3-methoxyaniline?
N-[1-(1-benzothiophen-2-yl)ethyl]-4-bromo-3-methoxyaniline has a molecular weight of 362.29 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-benzothiophen-2-yl)ethyl]-4-bromo-3-methoxyaniline is sourced from PubChem (CID 114910028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).